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Title: Properties of in-plane graphene/MoS 2 heterojunctions

Abstract

The graphene/MoS 2 heterojunction formed by joining the two components laterally in a single plane promises to exhibit a low-resistance contact according to the Schottky–Mott rule. Here we provide an atomic-scale description of the structural, electronic, and magnetic properties of this type of junction. We first identify the energetically favorable structures in which the preference of forming C–S or C–Mo bonds at the boundary depends on the chemical conditions. We find that significant non-carrier related charge transfer between graphene and undoped MoS 2 is localized at the boundary. We show that the abundant 1D boundary states substantially pin the Fermi level in the lateral contact between graphene and MoS2, in close analogy to the effect of 2D interfacial states in the contacts between 3D materials. Furthermore, we propose specific ways in which these effects can be exploited to achieve spin-polarized currents.

Authors:
 [1];  [2];  [3];  [4]
  1. Harvard Univ., Cambridge, MA (United States). School of Engineering and Applied Sciences (SEAS), Dept. of Physics; Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale, Synergetic Innovation Center of Quantum Information and Quantum Physics, ICQD
  2. Harvard Univ., Cambridge, MA (United States). Dept. of Chemistry and Chemical Biology
  3. Univ. of Science and Technology of China, Hefei (China). Hefei National Lab. for Physical Sciences at the Microscale, Synergetic Innovation Center of Quantum Information and Quantum Physics, ICQD
  4. Harvard Univ., Cambridge, MA (United States). School of Engineering and Applied Sciences (SEAS), Dept. of Physics
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1523648
Resource Type:
Accepted Manuscript
Journal Name:
2D Materials
Additional Journal Information:
[ Journal Volume: 4; Journal Issue: 4]; Journal ID: ISSN 2053-1583
Publisher:
IOP Publishing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Chen, Wei, Yang, Yuan, Zhang, Zhenyu, and Kaxiras, Efthimios. Properties of in-plane graphene/MoS2 heterojunctions. United States: N. p., 2017. Web. doi:10.1088/2053-1583/aa8313.
Chen, Wei, Yang, Yuan, Zhang, Zhenyu, & Kaxiras, Efthimios. Properties of in-plane graphene/MoS2 heterojunctions. United States. doi:10.1088/2053-1583/aa8313.
Chen, Wei, Yang, Yuan, Zhang, Zhenyu, and Kaxiras, Efthimios. Thu . "Properties of in-plane graphene/MoS2 heterojunctions". United States. doi:10.1088/2053-1583/aa8313. https://www.osti.gov/servlets/purl/1523648.
@article{osti_1523648,
title = {Properties of in-plane graphene/MoS2 heterojunctions},
author = {Chen, Wei and Yang, Yuan and Zhang, Zhenyu and Kaxiras, Efthimios},
abstractNote = {The graphene/MoS2 heterojunction formed by joining the two components laterally in a single plane promises to exhibit a low-resistance contact according to the Schottky–Mott rule. Here we provide an atomic-scale description of the structural, electronic, and magnetic properties of this type of junction. We first identify the energetically favorable structures in which the preference of forming C–S or C–Mo bonds at the boundary depends on the chemical conditions. We find that significant non-carrier related charge transfer between graphene and undoped MoS2 is localized at the boundary. We show that the abundant 1D boundary states substantially pin the Fermi level in the lateral contact between graphene and MoS2, in close analogy to the effect of 2D interfacial states in the contacts between 3D materials. Furthermore, we propose specific ways in which these effects can be exploited to achieve spin-polarized currents.},
doi = {10.1088/2053-1583/aa8313},
journal = {2D Materials},
number = [4],
volume = [4],
place = {United States},
year = {2017},
month = {8}
}

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Cited by: 17 works
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Role of Chemical Potential in Flake Shape and Edge Properties of Monolayer MoS 2
journal, February 2015

  • Cao, Dan; Shen, Tao; Liang, Pei
  • The Journal of Physical Chemistry C, Vol. 119, Issue 8
  • DOI: 10.1021/jp5097713

Graphite and Graphene as Perfect Spin Filters
journal, October 2007


Doping Graphene with Metal Contacts
journal, July 2008


Graphene spintronics
journal, October 2014

  • Han, Wei; Kawakami, Roland K.; Gmitra, Martin
  • Nature Nanotechnology, Vol. 9, Issue 10
  • DOI: 10.1038/nnano.2014.214

Projector augmented-wave method
journal, December 1994


Suppression of Grain Boundaries in Graphene Growth on Superstructured Mn-Cu(111) Surface
journal, December 2012


Atomically Thin Ohmic Edge Contacts Between Two-Dimensional Materials
journal, May 2016


Band Alignment and Minigaps in Monolayer MoS 2 -Graphene van der Waals Heterostructures
journal, June 2016


Strain effects on the behavior of isolated and paired sulfur vacancy defects in monolayer MoS 2
journal, January 2017


Perspectives for spintronics in 2D materials
journal, March 2016


Carrier Delocalization in Two-Dimensional Coplanar p–n Junctions of Graphene and Metal Dichalcogenides
journal, July 2016


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Atomistic mechanisms for bilayer growth of graphene on metal substrates
journal, January 2015


In-plane heterostructures of graphene and hexagonal boron nitride with controlled domain sizes
journal, January 2013


Theory of Graphene Raman Scattering
journal, January 2016


Lateral epitaxial growth of two-dimensional layered semiconductor heterojunctions
journal, September 2014

  • Duan, Xidong; Wang, Chen; Shaw, Jonathan C.
  • Nature Nanotechnology, Vol. 9, Issue 12, p. 1024-1030
  • DOI: 10.1038/nnano.2014.222

Tuning the Graphene Work Function by Electric Field Effect
journal, October 2009

  • Yu, Young-Jun; Zhao, Yue; Ryu, Sunmin
  • Nano Letters, Vol. 9, Issue 10, p. 3430-3434
  • DOI: 10.1021/nl901572a

Enhanced half-metallicity in orientationally misaligned graphene/hexagonal boron nitride lateral heterojunctions
journal, December 2016


Half metals: from formal theory to real material issues
journal, July 2007


2D materials and van der Waals heterostructures
journal, July 2016


Parallel Stitching of 2D Materials
journal, January 2016


Synthesis of Large-Area MoS2 Atomic Layers with Chemical Vapor Deposition
journal, March 2012

  • Lee, Yi-Hsien; Zhang, Xin-Quan; Zhang, Wenjing
  • Advanced Materials, Vol. 24, Issue 17, p. 2320-2325
  • DOI: 10.1002/adma.201104798

MoS 2 Field-Effect Transistor with Sub-10 nm Channel Length
journal, November 2016


Control and characterization of individual grains and grain boundaries in graphene grown by chemical vapour deposition
journal, May 2011

  • Yu, Qingkai; Jauregui, Luis A.; Wu, Wei
  • Nature Materials, Vol. 10, Issue 6, p. 443-449
  • DOI: 10.1038/nmat3010

Band alignment of two-dimensional transition metal dichalcogenides: Application in tunnel field effect transistors
journal, July 2013

  • Gong, Cheng; Zhang, Hengji; Wang, Weihua
  • Applied Physics Letters, Vol. 103, Issue 5
  • DOI: 10.1063/1.4817409

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Size-dependent structure of MoS2 nanocrystals
journal, January 2007

  • Lauritsen, Jeppe V.; Kibsgaard, Jakob; Helveg, Stig
  • Nature Nanotechnology, Vol. 2, Issue 1
  • DOI: 10.1038/nnano.2006.171

Lateral heterojunctions within monolayer MoSe2–WSe2 semiconductors
journal, August 2014

  • Huang, Chunming; Wu, Sanfeng; Sanchez, Ana M.
  • Nature Materials, Vol. 13, Issue 12, p. 1096-1101
  • DOI: 10.1038/nmat4064

Two-dimensional monolayer designs for spintronics applications: Two-dimensional monolayer designs for spintronics applications
journal, April 2016

  • Li, Xiuling; Wu, Xiaojun
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 6, Issue 4
  • DOI: 10.1002/wcms.1259

Band offsets and heterostructures of two-dimensional semiconductors
journal, January 2013

  • Kang, Jun; Tongay, Sefaattin; Zhou, Jian
  • Applied Physics Letters, Vol. 102, Issue 1
  • DOI: 10.1063/1.4774090

Contacts between Two- and Three-Dimensional Materials: Ohmic, Schottky, and pn Heterojunctions
journal, May 2016


Designing Electrical Contacts to MoS 2 Monolayers: A Computational Study
journal, April 2012


Van der Waals heterostructures
journal, July 2013

  • Geim, A. K.; Grigorieva, I. V.
  • Nature, Vol. 499, Issue 7459, p. 419-425
  • DOI: 10.1038/nature12385

Chemical Bonding and Fermi Level Pinning at Metal-Semiconductor Interfaces
journal, June 2000


Direct Measurement of Dirac Point Energy at the Graphene/Oxide Interface
journal, December 2012

  • Xu, Kun; Zeng, Caifu; Zhang, Qin
  • Nano Letters, Vol. 13, Issue 1
  • DOI: 10.1021/nl303669w

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides
journal, November 2012

  • Wang, Qing Hua; Kalantar-Zadeh, Kourosh; Kis, Andras
  • Nature Nanotechnology, Vol. 7, Issue 11, p. 699-712
  • DOI: 10.1038/nnano.2012.193

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Large-scale chemical assembly of atomically thin transistors and circuits
journal, July 2016


Atomic and electronic structure of MoS 2 nanoparticles
journal, February 2003


Dumbbell Defects in FeSe Films: A Scanning Tunneling Microscopy and First-Principles Investigation
journal, June 2016


Electrical contacts to two-dimensional semiconductors
journal, November 2015

  • Allain, Adrien; Kang, Jiahao; Banerjee, Kaustav
  • Nature Materials, Vol. 14, Issue 12
  • DOI: 10.1038/nmat4452

Atomic mechanism of the semiconducting-to-metallic phase transition in single-layered MoS2
journal, April 2014

  • Lin, Yung-Chang; Dumcenco, Dumitru O.; Huang, Ying-Sheng
  • Nature Nanotechnology, Vol. 9, Issue 5
  • DOI: 10.1038/nnano.2014.64

Tuning the Electronic and Chemical Properties of Monolayer MoS 2 Adsorbed on Transition Metal Substrates
journal, January 2013

  • Chen, Wei; Santos, Elton J. G.; Zhu, Wenguang
  • Nano Letters, Vol. 13, Issue 2
  • DOI: 10.1021/nl303909f

Enhancing the Hydrogen Activation Reactivity of Nonprecious Metal Substrates via Confined Catalysis Underneath Graphene
journal, September 2016


Graphene versus MoS2: A short review
journal, February 2015


Heteroepitaxial Growth of Two-Dimensional Hexagonal Boron Nitride Templated by Graphene Edges
journal, January 2014


Polycrystalline graphene and other two-dimensional materials
journal, August 2014


Two-dimensional atomic crystals
journal, July 2005

  • Novoselov, K. S.; Jiang, D.; Schedin, F.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 30, p. 10451-10453
  • DOI: 10.1073/pnas.0502848102

Optical Identification of Single- and Few-Layer MoS2 Sheets
journal, January 2012


Unusual role of epilayer–substrate interactions in determining orientational relations in van der Waals epitaxy
journal, November 2014

  • Liu, Lei; Siegel, David A.; Chen, Wei
  • Proceedings of the National Academy of Sciences, Vol. 111, Issue 47
  • DOI: 10.1073/pnas.1405613111

One-Dimensional Electrical Contact to a Two-Dimensional Material
journal, October 2013


Electronics based on two-dimensional materials
journal, October 2014

  • Fiori, Gianluca; Bonaccorso, Francesco; Iannaccone, Giuseppe
  • Nature Nanotechnology, Vol. 9, Issue 10
  • DOI: 10.1038/nnano.2014.207

Electronic and Transport Properties of Boron-Doped Graphene Nanoribbons
journal, May 2007


Two-dimensional van der Waals materials
journal, September 2016

  • Ajayan, Pulickel; Kim, Philip; Banerjee, Kaustav
  • Physics Today, Vol. 69, Issue 9
  • DOI: 10.1063/PT.3.3297

Half-Metallicity in Edge-Modified Zigzag Graphene Nanoribbons
journal, April 2008

  • Kan, Er-jun; Li, Zhenyu; Yang, Jinlong
  • Journal of the American Chemical Society, Vol. 130, Issue 13
  • DOI: 10.1021/ja710407t

Phase-engineered low-resistance contacts for ultrathin MoS2 transistors
journal, August 2014

  • Kappera, Rajesh; Voiry, Damien; Yalcin, Sibel Ebru
  • Nature Materials, Vol. 13, Issue 12, p. 1128-1134
  • DOI: 10.1038/nmat4080

Schottky Barrier Heights and the Continuum of Gap States
journal, February 1984


Van der Waals metal-semiconductor junction: Weak Fermi level pinning enables effective tuning of Schottky barrier
journal, April 2016


Single-layer MoS2 transistors
journal, January 2011

  • Radisavljevic, B.; Radenovic, A.; Brivio, J.
  • Nature Nanotechnology, Vol. 6, Issue 3, p. 147-150
  • DOI: 10.1038/nnano.2010.279

Lithography-free plasma-induced patterned growth of MoS 2 and its heterojunction with graphene
journal, January 2016

  • Chen, Xiang; Park, Yong Ju; Das, Tanmoy
  • Nanoscale, Vol. 8, Issue 33
  • DOI: 10.1039/C6NR03318K

Fundamental Transition in the Electronic Nature of Solids
journal, June 1969


    Works referencing / citing this record:

    Electronic Transport and Thermopower in 2D and 3D Heterostructures—A Theory Perspective
    journal, June 2019

    • Majee, Arnab K.; Kommini, Adithya; Aksamija, Zlatan
    • Annalen der Physik, Vol. 531, Issue 9
    • DOI: 10.1002/andp.201800510